1-[4-(cyanomethyl)phenyl]-3-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]thiourea

C23H28N4S — CID 133155047

IUPAC1-[4-(cyanomethyl)phenyl]-3-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]thiourea
SMILESCC1CCCN(c2ccc(C(C)NC(=S)Nc3ccc(CC#N)cc3)cc2)C1
InChIInChI=1S/C23H28N4S/c1-17-4-3-15-27(16-17)22-11-7-20(8-12-22)18(2)25-23(28)26-21-9-5-19(6-10-21)13-14-24/h5-12,17-18H,3-4,13,15-16H2,1-2H3,(H2,25,26,28)
InChIKeyQAEAVLIAYRBSER-UHFFFAOYSA-N
MW392.57 g/mol
LogP5.04
Rot. Bonds5

About 1-[4-(cyanomethyl)phenyl]-3-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]thiourea

1-[4-(cyanomethyl)phenyl]-3-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]thiourea (PubChem CID 133155047) has the molecular formula C23H28N4S and a molecular weight of 392.57 g/mol. Its IUPAC name is 1-[4-(cyanomethyl)phenyl]-3-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]thiourea.

Molecular Properties

Compound Name1-[4-(cyanomethyl)phenyl]-3-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]thiourea
PubChem CID133155047
Molecular FormulaC23H28N4S
Molecular Weight392.57 g/mol
Exact Mass392.20
IUPAC Name1-[4-(cyanomethyl)phenyl]-3-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]thiourea
SMILESCC1CCCN(c2ccc(C(C)NC(=S)Nc3ccc(CC#N)cc3)cc2)C1
InChIInChI=1S/C23H28N4S/c1-17-4-3-15-27(16-17)22-11-7-20(8-12-22)18(2)25-23(28)26-21-9-5-19(6-10-21)13-14-24/h5-12,17-18H,3-4,13,15-16H2,1-2H3,(H2,25,26,28)
InChIKeyQAEAVLIAYRBSER-UHFFFAOYSA-N
XLogP5.04
TPSA51.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.57
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-(4-propan-2-ylphenyl)thiourea
CID 100716350
1-(4-bromophenyl)-3-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea
CID 125048200
1-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100716836
1-(3,4-dimethylphenyl)-3-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea
CID 125049107
1-(3-chloro-4-methylphenyl)-3-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea
CID 100716721
1-(4-bromo-3-methylphenyl)-3-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea
CID 100716782
1-(4-bromo-3-chlorophenyl)-3-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea
CID 125048165
1-(4-bromo-3-chlorophenyl)-3-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]thiourea
CID 133155060
1-(3-bromophenyl)-3-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea
CID 125047887
1-(4-ethylphenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
CID 100725293
methyl 2-chloro-5-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethylcarbamothioylamino]benzoate
CID 133155064
1-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 100716581

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyanomethyl)phenyl]-3-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]thiourea?
The IUPAC name of 1-[4-(cyanomethyl)phenyl]-3-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]thiourea (CID 133155047) is 1-[4-(cyanomethyl)phenyl]-3-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]thiourea.
What is the SMILES notation for 1-[4-(cyanomethyl)phenyl]-3-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]thiourea?
The canonical SMILES for 1-[4-(cyanomethyl)phenyl]-3-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]thiourea is CC1CCCN(c2ccc(C(C)NC(=S)Nc3ccc(CC#N)cc3)cc2)C1.
What is the InChIKey of 1-[4-(cyanomethyl)phenyl]-3-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]thiourea?
The InChIKey is QAEAVLIAYRBSER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4S/c1-17-4-3-15-27(16-17)22-11-7-20(8-12-22)18(2)25-23(28)26-21-9-5-19(6-10-21)13-14-24/h5-12,17-18H,3-4,13,15-16H2,1-2H3,(H2,25,26,28).
What are the key properties of 1-[4-(cyanomethyl)phenyl]-3-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]thiourea?
1-[4-(cyanomethyl)phenyl]-3-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]thiourea has a molecular weight of 392.57 g/mol, XLogP of 5.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyanomethyl)phenyl]-3-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]thiourea is sourced from PubChem (CID 133155047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).